Open AccessThe molecular structure and potential energy function of the ground state of BH2 molecule
Author(s) -
Yan Shi
Publication year - 2006
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.55.3408
Subject(s) - ground state , physics , dissociation (chemistry) , potential energy , atomic physics , function (biology) , molecule , quantum mechanics , chemistry , evolutionary biology , biology
The density function (B3P86) method with relativistic effective core potential has been used to optimize the structure of the ground state of BH2,BH2+ and BH2- molecules or ions,which are angular H-B-H, whose equilibrium nuclear distance and dissociation energy respectively are RBH=RBH=0.11899nm,RHH=0.21514nmand 7.752eV; RBH=RBH=0.12896nm,RHH=0.14223nm; RBH=RBH=0.12037nm,RHH=0.21087nm. The analytic potential energy function of the ground state of BH2(2A′) has been derived by the many-body expansion theory using the equilibrium geometry structure parameters,dissociation energy and force constants,which is successfully used for describing the equilibrium geometry of BH2(2A′).